GENERAL INFO

Title: 000186059
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110736
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 14 O 3
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -728.498215673 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1745 3.0570 1.0753 4.5364

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.6225 -96.9720 -93.6656 17.9289 7.1560 -2.4307

JOB |

Energies

Energy Value Units
SCF Done: -728.498191637 Eh
Zero-point correction 0.237001 Eh
Thermal correction to Energy 0.252492 Eh
Thermal correction to Enthalpy 0.253436 Eh
Thermal correction to Gibbs Free Energy 0.193614 Eh
Sum of electronic and zero-point Energies -728.261191 Eh
Sum of electronic and thermal Energies -728.245700 Eh
Sum of electronic and thermal Enthalpies -728.244756 Eh
Sum of electronic and thermal Free Energies -728.304578 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4473 2.9488 -0.0385 4.5366

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.7295 -92.9293 -92.4961 -18.7711 0.7778 1.7737

Report data Creative Commons License
This HTML file Creative Commons License